Ab initio modeling of dynamic structure factors(DSF)and related density response properties in the warm dense matter(WDM)regime is a challenging computational task.The DSF,convolved with a probing X-ray beam and instr...Ab initio modeling of dynamic structure factors(DSF)and related density response properties in the warm dense matter(WDM)regime is a challenging computational task.The DSF,convolved with a probing X-ray beam and instrument function,is measured in X-ray Thom-son scattering(XRTS)experiments,which allow the study of electronic structure properties at the microscopic level.Among the various ab initio methods,linear-response time-dependent density-functional theory(LR-TDDFT)is a key framework for simulating the DSF.The standard approach in LR-TDDFT for computing the DSF relies on the orbital representation.A significant drawback of this method is the unfavorable scaling of the number of required empty bands as the wavenumber increases,making LR-TDDFT impractical for modeling XRTS measurements over large energy scales,such as in backward scattering geometry.In this work,we consider and test an alternative approach to LR-TDDFT that employs the Liouville–Lanczos(LL)method for simulating the DSF of WDM.This approach does not require empty states and allows the DSF at large momentum transfer values and over a broad frequency range to be accessed.We compare the results obtained from the LL method with those from the solution of Dyson’s equation using the standard LR-TDDFT within the projector augmented-wave formalism for isochorically heated aluminum and warm dense hydrogen.Additionally,we utilize exact path integral Monte Carlo results for the imaginary-time density-density correlation function(ITCF)of warm dense hydrogen to rigorously benchmark the LL approach.We discuss the application of the LL method for calculating DSFs and ITCFs at different wavenumbers,the effects of pseudopotentials,and the role of Lorentzian smearing.The successful validation of the LL method under WDM conditions makes it a valuable addition to the ab initio simulation landscape,supporting experimental efforts and advancing WDM theory.展开更多
Introduction：A key challenge in designing tissue repair strategies is knowing whether and how developmental mechanisms are used for successful repair of mature/adult tissues.Although it is known that developmental co...Introduction：A key challenge in designing tissue repair strategies is knowing whether and how developmental mechanisms are used for successful repair of mature/adult tissues.Although it is known that developmental components are used in repair,it remains mostly unclear which ones are required and whether they act similarly as during development.This issue is further complicated by the fact that it is difficult.展开更多
Dear Editor,This letter addresses the formation control problem for constrained underactuated autonomous underwater vehicles (AUVs). The feasibility condition of the virtual control law is eliminated by introducing a ...Dear Editor,This letter addresses the formation control problem for constrained underactuated autonomous underwater vehicles (AUVs). The feasibility condition of the virtual control law is eliminated by introducing a nonlinear state dependence function (NSDF) that transforms the state of each AUV in the formation.展开更多
Aviation and aerospace system are typical Phased-Mission Systems(PMSs)featured with varying configuration,phased load condition and cross phase failure correlation.The coupling effect of Functional Dependency(FDEP)and...Aviation and aerospace system are typical Phased-Mission Systems(PMSs)featured with varying configuration,phased load condition and cross phase failure correlation.The coupling effect of Functional Dependency(FDEP)and Physical Dependency(PDEP)has a unique influence on the failure behavior of PMS.In this article,the coupling effect is analyzed,and the degradation of components is modeled with the positive drift wiener process,in which the drift coefficient is related to environmental conditions and operation stress.Finally,failure behavior and system reliability are simulated.An avionics controller is studied as a case,with the degradation time distribution model and simulation algorithm,the coupling effect and dynamical system reliability can be achieved.Results show that this modeling method can describe the coupling effects of FDEP and PDEP and their influence on the failure behavior and reliability of the PMS system.展开更多
According to the analysis of existing complicated functional dependencies constraint, we conclude the conditions of defining functional dependency in XML, and then we introduce the concept of the node value equality. ...According to the analysis of existing complicated functional dependencies constraint, we conclude the conditions of defining functional dependency in XML, and then we introduce the concept of the node value equality. A new path language and a new definition of functional dependencies in XML （XFD） are proposed XFD includes the relative XFD and the absolute XFD, in which absolute key and relative key are the particular cases. We focus on the logical implication and the closure problems, and propose a group of inference rules. Finally, some proofs of the correctness and completeness are given. XFD is powerful on expressing functional dependencies in XML causing data redundancy, and has a complete axiom system.展开更多
In this paper, the definition of approximate XFDs based on value equality is proposed. Two metrics, sup port and strength, are presented for measuring the degree of approximate XFD. A basic algorithm is designed for e...In this paper, the definition of approximate XFDs based on value equality is proposed. Two metrics, sup port and strength, are presented for measuring the degree of approximate XFD. A basic algorithm is designed for extracting minimal set of approximate XFDs, and then two optimized strategies are proposed to improve the performance. Finally, the experimental results show that the optimized algorithms are correct and effective.展开更多
The study of various oxidation states of chromium with Sargassum <i>sp</i>. is of particular interest since hexavalent chromium </span><span style="font-size:10.0pt;font-family:""&g...The study of various oxidation states of chromium with Sargassum <i>sp</i>. is of particular interest since hexavalent chromium </span><span style="font-size:10.0pt;font-family:"">is </span><span style="font-size:10.0pt;font-family:"">reduced to trivalent chromium in </span><span style="font-size:10.0pt;font-family:"">an </span><span style="font-size:10.0pt;font-family:"">aqueous solution. In this study, a systematic density functional theory (DFT) calculations were performed to study the interactions of transition metal chromium ion with different oxidation states and spin states with the <i>Sar</i></span><i><span style="font-size:10.0pt;font-family:"">gassum sp</span></i><span style="font-size:10.0pt;font-family:"">. decorated with carboxylate</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">(acetate) at the wB97XD/6-311++</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">G(d,p)</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">level of theory. The structures and binding energies of chromium met<span>al</span></span><span style="font-size:10.0pt;font-family:"">-</span><span style="font-size:10.0pt;font-family:"">carboxylate complexes at various oxidation states and spin states in gas</span><span style="font-size:10.0pt;font-family:""> phase were examined. The coordination strength of Cr(VI) with the acetate <span>ligand was predominantly the strongest compare</span></span><span style="font-size:10.0pt;font-family:"">d</span><span style="font-size:10.0pt;font-family:""> to the other oxidation</span><span style="font-size:10.0pt;font-family:""> states. <span>Vibrational frequency analysis, for the homoleptic monomers of tris</span> <span>[</span><span>Cr<sup>III</sup>(AC)<sub>3</sub>]<sup>0</sup> and </span>[Cr<sup>VI</sup>(AC)<sub>3</sub>]<sup>3+</sup> complexes, illustrate good harmony with the experimental and<span> theoretical calculated frequencies. Using the time</span></span><span style="font-size:10.0pt;font-family:"">-</span><span style="font-size:10.0pt;font-family:"">dependent DFT</span><span style="font-size:10.0pt;font-family:""> (TD-DFT) at the level of CAM-B3LYP/6-311++G(d,p), the vertical excitation energies were obtained. The stabilization energies derived using the second order perturbation </span><span style="font-size:10.0pt;font-family:"">theory, <i>E</i><sub>ij</sub><sup>(2)</sup>, of NBO analysis confirmed the greater charge transfer for the</span><span style="font-size:10.0pt;font-family:""> observed trends in the metal binding. The calculated binding </span><span style="font-size:10.0pt;font-family:"">energies</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">(ΔE) and interactions energies </span><span style="font-size:10.0pt;font-family:Symbol;">S</span><i><span style="font-size:10.0pt;font-family:"">E</span></i><sub><span style="font-size:10.0pt;font-family:"">ij</span></sub><sup><span style="font-size:10.0pt;font-family:"">(2)</span></sup><span style="font-size:10.0pt;font-family:""> favor</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">the formation of</span><span style="font-size:10.0pt;font-family:""> [Cr<sup>VI</sup>(AC)<sub>3</sub>]<sup>3+</sup> complexes. The findings of this study identify efficient electronic factors as major contributors to the metal binding affinities, with promising possibilities for the design of metal-ligand complexes and sensing of the metal ions.展开更多
Leukoaraiosis(LA)results from ischemic injury in small cerebral vessels,which may be attributable to decreased vascular density,reduced cerebrovascular angiogenesis,decreased cerebral blood flow,or microcirculatory dy...Leukoaraiosis(LA)results from ischemic injury in small cerebral vessels,which may be attributable to decreased vascular density,reduced cerebrovascular angiogenesis,decreased cerebral blood flow,or microcirculatory dysfunction in the brain.In this study,we enrolled 357 patients with mild intracerebral hemorrhage(ICH)from five hospitals in China and analyzed the relationships between LA and clinical symptom severity at admission,neurological function prognosis at 3 months,and 1-year stroke recurrence.Patients were divided into groups based on Fazekas scale scores:no LA(n=83),mild LA(n=64),moderate LA(n=98)and severe LA(n=112).More severe LA,larger hematoma volume,and higher blood glucose level at admission were associated with more severe neurological deficit.More severe LA,older age and larger hematoma volume were associated with worse neurological function prognosis at 3 months.In addition,moderate-to-severe LA,admission glucose and symptom-free cerebral infarction were associated with 1-year stroke recurrence.These findings suggest that LA severity may be a potential marker of individual ICH vulnerability,which can be characterized by poor tolerance to intracerebral attack or poor recovery ability after ICH.Evaluating LA severity in patients with mild ICH may help neurologists to optimize treatment protocols.This study was approved by the Ethics Committee of Ruijin Hospital Affiliated to Shanghai Jiao Tong University(approval No.12)on March 10,2011.展开更多
Permanent dipole moments induced high-order harmonic generation(HHG)signals offer a potential approach to producing elliptically or even circularly polarized X-ray attosecond sources.Previous studies on this topic hav...Permanent dipole moments induced high-order harmonic generation(HHG)signals offer a potential approach to producing elliptically or even circularly polarized X-ray attosecond sources.Previous studies on this topic have mainly focused on diatomic molecules such as CO and HeH.Based on this scheme,significant HHG signals in the direction perpendicular to the molecular axis can be observed in both the high-energy and low-energy regions.However,we found that the high-order harmonics induced by the permanent dipole moments of polyatomic complex molecules involve more intricate physical processes.Using time-dependent density functional theory,we simulated the dynamics of HHG from NH2COOH and NH2COSH interacting with linearly polarized lasers.We found that the harmonic signals in the direction perpendicular to the N-C bond were significantly enhanced in the high-energy photon region.Our analysis indicates that this is due to the complex molecular configuration of NH_(2)COOH and NH_(2)COSH:while the NH_(2) group has C_(2v) symmetry,both COOH and COSH groups lack this symmetry.This structural characteristic results in permanent dipole moments being felt only when electrons return to either COSH or COOH groups,but not to NH_(2) group.Additionally,our results reveal a multi-plateau structure in HHG signal along laser polarization direction,a phenomenon arising from multi-electron and multiorbital effects during interaction between complex molecule and strong laser field.展开更多
Hepatic encephalopathy(HE) is a neuropsychiatric complication of cirrhosis or acute liver failure. Currently, HE is regarded as a continuous cognitive impairment ranging from the mildest stage, minimal HE to overt HE....Hepatic encephalopathy(HE) is a neuropsychiatric complication of cirrhosis or acute liver failure. Currently, HE is regarded as a continuous cognitive impairment ranging from the mildest stage, minimal HE to overt HE. Hyperammonaemia and neuroinflammation are two main underlying factors which contribute to the neurological alterations in HE. Both structural and functional impairments are found in the white mater and grey mater involved in HE. Although the investigations into HE pathophysiological mechanism are enormous, the exact pathophysiological causes underlying HE remain controversial. Multimodality magnetic resonance imaging(MRI) plays an important role in helping to understand the pathological process of HE. This paper reviews the up-to-date multimodality MRI methods and predominant findings in HE patients with a highlight ofthe increasingly important role of blood oxygen level dependent functional MRI.展开更多
A novel extension diagnosis method was proposed for enhancing the diagnosis ability of the conventional dissolved gas analysis. Based on the extension theory a matter-element model was established for qualitatively an...A novel extension diagnosis method was proposed for enhancing the diagnosis ability of the conventional dissolved gas analysis. Based on the extension theory a matter-element model was established for qualitatively and quantitatively describing the fault diagnosis problem of power transformers. The degree of relation based on the dependent functions was employed to determine the nature and the grade of the faults in a transformer system. And the proposed method was verified with the experimental data. The results show that accuracy rate of the diagnosis method exceeds 90% and two kinds of faults can be detected at the same time.展开更多
For a data cube there are always constraints between dimensions or among attributes in a dimension, such as functional dependencies. We introduce the problem that when there are functional dependencies, how to use the...For a data cube there are always constraints between dimensions or among attributes in a dimension, such as functional dependencies. We introduce the problem that when there are functional dependencies, how to use them to speed up the computation of sparse data cubes. A new algorithm CFD (Computation by Functional Dependencies) is presented to satisfy this demand. CFD determines the order of dimensions by considering cardinalities of dimensions and functional dependencies between dimensions together, thus reduce the number of partitions for such dimensions. CFD also combines partitioning from bottom to up and aggregate computation from top to bottom to speed up the computation further. CFD can efficiently compute a data cube with hierarchies in a dimension from the smallest granularity to the coarsest one. Key words sparse data cube - functional dependency - dimension - partition - CFD CLC number TP 311 Foundation item: Supported by the E-Government Project of the Ministry of Science and Technology of China (2001BA110B01)Biography: Feng Yu-cai (1945-), male, Professor, research direction: database system.展开更多
In this paper, based on rough set theory and relational database, the relationship between rough relational database (RRDB) and fuzzy relational database (FRDB) is analyzed systematically from functional dependency, n...In this paper, based on rough set theory and relational database, the relationship between rough relational database (RRDB) and fuzzy relational database (FRDB) is analyzed systematically from functional dependency, normal form and Armstrong axiom. The results show that both fuzzy functional dependency and rough functional dependency are the generalizations of classical functional dependency.Fuzzy normal form is the expansion of classical normal form while rough normal form is an independent system.RRDB and FRDB obey Armstrong axiom to some extent from the point of view of inference rule.展开更多
Starting with the Aalen （1989） version of Cox （1972） ＇regression model＇ we show the method for construction of ＂any＂ joint survival function given marginal survival functions. Basically, however, we restrict o...Starting with the Aalen （1989） version of Cox （1972） ＇regression model＇ we show the method for construction of ＂any＂ joint survival function given marginal survival functions. Basically, however, we restrict ourselves to model positive stochastic dependences only with the general assumption that the underlying two marginal random variables are centered on the set of nonnegative real values. With only these assumptions we obtain nice general characterization of bivariate probability distributions that may play similar role as the copula methodology. Examples of reliability and biomedical applications are given.展开更多
Maliciously manufactured user profiles are often generated in batch for shilling attacks.These profiles may bring in a lot of quality problems but not worthy to be repaired.Since repairing data always be expensive,we ...Maliciously manufactured user profiles are often generated in batch for shilling attacks.These profiles may bring in a lot of quality problems but not worthy to be repaired.Since repairing data always be expensive,we need to scrutinize the data and pick out the data that really deserves to be repaired.In this paper,we focus on how to distinguish the unintentional data quality problems from the batch generated fake users for shilling attacks.A two-steps framework named DPIF is proposed for the distinguishment.Based on the framework,the metrics of homology and suspicious degree are proposed.The homology can be used to represent both the similarities of text and the data quality problems contained by different profiles.The suspicious degree can be used to identify potential attacks.The experiments on real-life data verified that the proposed framework and the corresponding metrics are effective.展开更多
This paper is concerned with the problem of stability analysis of nonlinear Roesser-type two-dimensional （2D） systems. Firstly, the fuzzy modeling method for the usual one-dimensional （1D） systems is extended to t...This paper is concerned with the problem of stability analysis of nonlinear Roesser-type two-dimensional （2D） systems. Firstly, the fuzzy modeling method for the usual one-dimensional （1D） systems is extended to the 2D ease so that the underlying nonlinear 2D system can be represented by the 2D Takagi Sugeno （TS） fuzzy model, which is convenient for implementing the stability analysis. Secondly, a new kind of fuzzy Lyapunov function, which is a homogeneous polynomially parameter dependent on fuzzy membership functions, is developed to conceive less conser- vative stability conditions for the TS Roesser-type 2D system. In the process of stability analysis, the obtained stability conditions approach exactness in the sense of convergence by applying some novel relaxed techniques. Moreover, the obtained result is formulated in the form of linear matrix inequalities, which can be easily solved via standard numerical software. Finally, a numerical example is also given to demonstrate the effectiveness of the proposed approach.展开更多
Today, the quantity of data continues to increase, furthermore, the data are heterogeneous, from multiple sources (structured, semi-structured and unstructured) and with different levels of quality. Therefore, it is v...Today, the quantity of data continues to increase, furthermore, the data are heterogeneous, from multiple sources (structured, semi-structured and unstructured) and with different levels of quality. Therefore, it is very likely to manipulate data without knowledge about their structures and their semantics. In fact, the meta-data may be insufficient or totally absent. Data Anomalies may be due to the poverty of their semantic descriptions, or even the absence of their description. In this paper, we propose an approach to better understand the semantics and the structure of the data. Our approach helps to correct automatically the intra-column anomalies and the inter-col- umns ones. We aim to improve the quality of data by processing the null values and the semantic dependencies between columns.展开更多
Cyanocobalamin （CNCbl） is a paradigm system for the study of excited electronic states and biological cofactors including the B12 vitamers, The photophysics of CNCbl has been thoroughly investigated using both ultra...Cyanocobalamin （CNCbl） is a paradigm system for the study of excited electronic states and biological cofactors including the B12 vitamers, The photophysics of CNCbl has been thoroughly investigated using both ultrafast spectroscopy and time dependent density functional theory （TD-DFT）. Here we review the spectroscopic and theoretical investigations of CNCbl with emphasis on the nature of S1, the lowest excited electronic state, and extend the spectroscopic measurements to include the ultraviolet region of the spectrum. Ultrafast transient absorption measurements in the visible αβ band region and in the mid- infrared led to assignment of the S1 state to a ligand-to-metal charge transfer （LMCT） with lengthened axial bonds and a ~3 kcal/mol harrier for internal conversion to the ground state. The present measurements encompassing the y band region of the spectrum provide further support for the assignment of the S1 state. The experiments are in good agreement with the results of TD-DFT calculations which confirm the expected lengthening of the axial bonds in S1 and account for the observed barrier for internal conversion back to the ground state,展开更多
The relocity and sirain-rate .field which are different from Avilzur's have beenestablished in Caitesian coordinates. Using the integral as a function of the upper limitand integration depending on a parameler, an...The relocity and sirain-rate .field which are different from Avilzur's have beenestablished in Caitesian coordinates. Using the integral as a function of the upper limitand integration depending on a parameler, an analylical upper-bound solution todrawing stress through idling rolls has been obtained in this paper.展开更多
It is shown theoretically that the viscoelasticity of polymer melts is determined by three combining factorst they are the primary molecular weight and its distribution, the number of entanglement sites on polymer cha...It is shown theoretically that the viscoelasticity of polymer melts is determined by three combining factorst they are the primary molecular weight and its distribution, the number of entanglement sites on polymer chain and the sequence distribution of constituent chains in entanglement spacings. A unified quantity for the three combing factors is the average constrained dimensional number of constituent chains in the long entanglement spacings (v). A new relation of v to the primary molecular weight and the number of testing polymers were derived from the multiple entanglement and reptation model, and a new method for determining v was proposed. The dependences of linear viscoelastic functions on the primary molecular weight and its distribution were derived by the statistical method. When Mn=6Me to 18 Me, the values of (v) can range from 3.33 to 3.70. Their values are in a good agreement with the experiment data, and it can slightjy vary with the different species of polymers and the different ranges of molecular weight of polymers展开更多
基金supported by the Center for Advanced Systems Understanding(CASUS),financed by Germany’s Federal Ministry of Education and Research(BMBF)and the Saxon State Government out of the State Budget approved by the Saxon State Parliamentfunding from the European Research Council(ERC)under the European Union’s Horizon 2022 research and innovation programme(Grant Agreement No.101076233,“PREXTREME”)funding from the European Union’s Just Transition Fund(JTF)within the project Röntgenlaser-Optimierung der Laserfusion(ROLF),Contract No.5086999001,co-financed by the Saxon State Government out of the State Budget approved by the Saxon State Parliament.
文摘Ab initio modeling of dynamic structure factors(DSF)and related density response properties in the warm dense matter(WDM)regime is a challenging computational task.The DSF,convolved with a probing X-ray beam and instrument function,is measured in X-ray Thom-son scattering(XRTS)experiments,which allow the study of electronic structure properties at the microscopic level.Among the various ab initio methods,linear-response time-dependent density-functional theory(LR-TDDFT)is a key framework for simulating the DSF.The standard approach in LR-TDDFT for computing the DSF relies on the orbital representation.A significant drawback of this method is the unfavorable scaling of the number of required empty bands as the wavenumber increases,making LR-TDDFT impractical for modeling XRTS measurements over large energy scales,such as in backward scattering geometry.In this work,we consider and test an alternative approach to LR-TDDFT that employs the Liouville–Lanczos(LL)method for simulating the DSF of WDM.This approach does not require empty states and allows the DSF at large momentum transfer values and over a broad frequency range to be accessed.We compare the results obtained from the LL method with those from the solution of Dyson’s equation using the standard LR-TDDFT within the projector augmented-wave formalism for isochorically heated aluminum and warm dense hydrogen.Additionally,we utilize exact path integral Monte Carlo results for the imaginary-time density-density correlation function(ITCF)of warm dense hydrogen to rigorously benchmark the LL approach.We discuss the application of the LL method for calculating DSFs and ITCFs at different wavenumbers,the effects of pseudopotentials,and the role of Lorentzian smearing.The successful validation of the LL method under WDM conditions makes it a valuable addition to the ab initio simulation landscape,supporting experimental efforts and advancing WDM theory.
基金supported by grants from the National Institutes of Health(P20GM103440)the University of Nevada,Las Vegas(a Faculty Opportunity Award and a doctoral dissertation graduate assistantship)to KAST
文摘Introduction：A key challenge in designing tissue repair strategies is knowing whether and how developmental mechanisms are used for successful repair of mature/adult tissues.Although it is known that developmental components are used in repair,it remains mostly unclear which ones are required and whether they act similarly as during development.This issue is further complicated by the fact that it is difficult.
基金supported by the National Natural Science Foundation of China(62073094)the Fundamental Research Funds for the Central Universities(3072024GH0404)
文摘Dear Editor,This letter addresses the formation control problem for constrained underactuated autonomous underwater vehicles (AUVs). The feasibility condition of the virtual control law is eliminated by introducing a nonlinear state dependence function (NSDF) that transforms the state of each AUV in the formation.
基金funded by the National Natural Science Foundation of China(No.61503014)。
文摘Aviation and aerospace system are typical Phased-Mission Systems(PMSs)featured with varying configuration,phased load condition and cross phase failure correlation.The coupling effect of Functional Dependency(FDEP)and Physical Dependency(PDEP)has a unique influence on the failure behavior of PMS.In this article,the coupling effect is analyzed,and the degradation of components is modeled with the positive drift wiener process,in which the drift coefficient is related to environmental conditions and operation stress.Finally,failure behavior and system reliability are simulated.An avionics controller is studied as a case,with the degradation time distribution model and simulation algorithm,the coupling effect and dynamical system reliability can be achieved.Results show that this modeling method can describe the coupling effects of FDEP and PDEP and their influence on the failure behavior and reliability of the PMS system.
基金Supported by the National Natural Science Foundation of China (60573089)the National High Technology Research and Development Program of China (2006AA09Z139)
文摘According to the analysis of existing complicated functional dependencies constraint, we conclude the conditions of defining functional dependency in XML, and then we introduce the concept of the node value equality. A new path language and a new definition of functional dependencies in XML （XFD） are proposed XFD includes the relative XFD and the absolute XFD, in which absolute key and relative key are the particular cases. We focus on the logical implication and the closure problems, and propose a group of inference rules. Finally, some proofs of the correctness and completeness are given. XFD is powerful on expressing functional dependencies in XML causing data redundancy, and has a complete axiom system.
基金Supported by the National Natural Science Foun-dation of China (60173051) , Teaching and Research Award Programfor Outstanding Young Teachers in Higher Education Institution ofthe Ministry of Education,the National Research Foundation for theDoctoral Programof Higher Education of China(20030145029) ,andthe Natural Science Foundationfor Doctoral Career Award of LiaoningProvince(20041016)
文摘In this paper, the definition of approximate XFDs based on value equality is proposed. Two metrics, sup port and strength, are presented for measuring the degree of approximate XFD. A basic algorithm is designed for extracting minimal set of approximate XFDs, and then two optimized strategies are proposed to improve the performance. Finally, the experimental results show that the optimized algorithms are correct and effective.
文摘The study of various oxidation states of chromium with Sargassum <i>sp</i>. is of particular interest since hexavalent chromium </span><span style="font-size:10.0pt;font-family:"">is </span><span style="font-size:10.0pt;font-family:"">reduced to trivalent chromium in </span><span style="font-size:10.0pt;font-family:"">an </span><span style="font-size:10.0pt;font-family:"">aqueous solution. In this study, a systematic density functional theory (DFT) calculations were performed to study the interactions of transition metal chromium ion with different oxidation states and spin states with the <i>Sar</i></span><i><span style="font-size:10.0pt;font-family:"">gassum sp</span></i><span style="font-size:10.0pt;font-family:"">. decorated with carboxylate</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">(acetate) at the wB97XD/6-311++</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">G(d,p)</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">level of theory. The structures and binding energies of chromium met<span>al</span></span><span style="font-size:10.0pt;font-family:"">-</span><span style="font-size:10.0pt;font-family:"">carboxylate complexes at various oxidation states and spin states in gas</span><span style="font-size:10.0pt;font-family:""> phase were examined. The coordination strength of Cr(VI) with the acetate <span>ligand was predominantly the strongest compare</span></span><span style="font-size:10.0pt;font-family:"">d</span><span style="font-size:10.0pt;font-family:""> to the other oxidation</span><span style="font-size:10.0pt;font-family:""> states. <span>Vibrational frequency analysis, for the homoleptic monomers of tris</span> <span>[</span><span>Cr<sup>III</sup>(AC)<sub>3</sub>]<sup>0</sup> and </span>[Cr<sup>VI</sup>(AC)<sub>3</sub>]<sup>3+</sup> complexes, illustrate good harmony with the experimental and<span> theoretical calculated frequencies. Using the time</span></span><span style="font-size:10.0pt;font-family:"">-</span><span style="font-size:10.0pt;font-family:"">dependent DFT</span><span style="font-size:10.0pt;font-family:""> (TD-DFT) at the level of CAM-B3LYP/6-311++G(d,p), the vertical excitation energies were obtained. The stabilization energies derived using the second order perturbation </span><span style="font-size:10.0pt;font-family:"">theory, <i>E</i><sub>ij</sub><sup>(2)</sup>, of NBO analysis confirmed the greater charge transfer for the</span><span style="font-size:10.0pt;font-family:""> observed trends in the metal binding. The calculated binding </span><span style="font-size:10.0pt;font-family:"">energies</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">(ΔE) and interactions energies </span><span style="font-size:10.0pt;font-family:Symbol;">S</span><i><span style="font-size:10.0pt;font-family:"">E</span></i><sub><span style="font-size:10.0pt;font-family:"">ij</span></sub><sup><span style="font-size:10.0pt;font-family:"">(2)</span></sup><span style="font-size:10.0pt;font-family:""> favor</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">the formation of</span><span style="font-size:10.0pt;font-family:""> [Cr<sup>VI</sup>(AC)<sub>3</sub>]<sup>3+</sup> complexes. The findings of this study identify efficient electronic factors as major contributors to the metal binding affinities, with promising possibilities for the design of metal-ligand complexes and sensing of the metal ions.
基金supported by the National Natural Science Foundation of China,Nos.81771281(to FXS),81471177(to FXS)the Natural Science Foundation of Shanghai of China,No.20ZR1434200(to YF)。
文摘Leukoaraiosis(LA)results from ischemic injury in small cerebral vessels,which may be attributable to decreased vascular density,reduced cerebrovascular angiogenesis,decreased cerebral blood flow,or microcirculatory dysfunction in the brain.In this study,we enrolled 357 patients with mild intracerebral hemorrhage(ICH)from five hospitals in China and analyzed the relationships between LA and clinical symptom severity at admission,neurological function prognosis at 3 months,and 1-year stroke recurrence.Patients were divided into groups based on Fazekas scale scores:no LA(n=83),mild LA(n=64),moderate LA(n=98)and severe LA(n=112).More severe LA,larger hematoma volume,and higher blood glucose level at admission were associated with more severe neurological deficit.More severe LA,older age and larger hematoma volume were associated with worse neurological function prognosis at 3 months.In addition,moderate-to-severe LA,admission glucose and symptom-free cerebral infarction were associated with 1-year stroke recurrence.These findings suggest that LA severity may be a potential marker of individual ICH vulnerability,which can be characterized by poor tolerance to intracerebral attack or poor recovery ability after ICH.Evaluating LA severity in patients with mild ICH may help neurologists to optimize treatment protocols.This study was approved by the Ethics Committee of Ruijin Hospital Affiliated to Shanghai Jiao Tong University(approval No.12)on March 10,2011.
基金supported by the Fundamental Research Funds for the Central Universities(Grant Nos.GK202207012 and QCYRCXM-2022-241).
文摘Permanent dipole moments induced high-order harmonic generation(HHG)signals offer a potential approach to producing elliptically or even circularly polarized X-ray attosecond sources.Previous studies on this topic have mainly focused on diatomic molecules such as CO and HeH.Based on this scheme,significant HHG signals in the direction perpendicular to the molecular axis can be observed in both the high-energy and low-energy regions.However,we found that the high-order harmonics induced by the permanent dipole moments of polyatomic complex molecules involve more intricate physical processes.Using time-dependent density functional theory,we simulated the dynamics of HHG from NH2COOH and NH2COSH interacting with linearly polarized lasers.We found that the harmonic signals in the direction perpendicular to the N-C bond were significantly enhanced in the high-energy photon region.Our analysis indicates that this is due to the complex molecular configuration of NH_(2)COOH and NH_(2)COSH:while the NH_(2) group has C_(2v) symmetry,both COOH and COSH groups lack this symmetry.This structural characteristic results in permanent dipole moments being felt only when electrons return to either COSH or COOH groups,but not to NH_(2) group.Additionally,our results reveal a multi-plateau structure in HHG signal along laser polarization direction,a phenomenon arising from multi-electron and multiorbital effects during interaction between complex molecule and strong laser field.
基金Supported by Grants from National Natural Science Foundation of China,Nos.30700194,81171313,81322020 and 81230032(to Zhang LJ)Program for New Century Excellent Talents in University,No.NCET-12-0260(to Zhang LJ)
文摘Hepatic encephalopathy(HE) is a neuropsychiatric complication of cirrhosis or acute liver failure. Currently, HE is regarded as a continuous cognitive impairment ranging from the mildest stage, minimal HE to overt HE. Hyperammonaemia and neuroinflammation are two main underlying factors which contribute to the neurological alterations in HE. Both structural and functional impairments are found in the white mater and grey mater involved in HE. Although the investigations into HE pathophysiological mechanism are enormous, the exact pathophysiological causes underlying HE remain controversial. Multimodality magnetic resonance imaging(MRI) plays an important role in helping to understand the pathological process of HE. This paper reviews the up-to-date multimodality MRI methods and predominant findings in HE patients with a highlight ofthe increasingly important role of blood oxygen level dependent functional MRI.
文摘A novel extension diagnosis method was proposed for enhancing the diagnosis ability of the conventional dissolved gas analysis. Based on the extension theory a matter-element model was established for qualitatively and quantitatively describing the fault diagnosis problem of power transformers. The degree of relation based on the dependent functions was employed to determine the nature and the grade of the faults in a transformer system. And the proposed method was verified with the experimental data. The results show that accuracy rate of the diagnosis method exceeds 90% and two kinds of faults can be detected at the same time.
文摘For a data cube there are always constraints between dimensions or among attributes in a dimension, such as functional dependencies. We introduce the problem that when there are functional dependencies, how to use them to speed up the computation of sparse data cubes. A new algorithm CFD (Computation by Functional Dependencies) is presented to satisfy this demand. CFD determines the order of dimensions by considering cardinalities of dimensions and functional dependencies between dimensions together, thus reduce the number of partitions for such dimensions. CFD also combines partitioning from bottom to up and aggregate computation from top to bottom to speed up the computation further. CFD can efficiently compute a data cube with hierarchies in a dimension from the smallest granularity to the coarsest one. Key words sparse data cube - functional dependency - dimension - partition - CFD CLC number TP 311 Foundation item: Supported by the E-Government Project of the Ministry of Science and Technology of China (2001BA110B01)Biography: Feng Yu-cai (1945-), male, Professor, research direction: database system.
文摘In this paper, based on rough set theory and relational database, the relationship between rough relational database (RRDB) and fuzzy relational database (FRDB) is analyzed systematically from functional dependency, normal form and Armstrong axiom. The results show that both fuzzy functional dependency and rough functional dependency are the generalizations of classical functional dependency.Fuzzy normal form is the expansion of classical normal form while rough normal form is an independent system.RRDB and FRDB obey Armstrong axiom to some extent from the point of view of inference rule.
文摘Starting with the Aalen （1989） version of Cox （1972） ＇regression model＇ we show the method for construction of ＂any＂ joint survival function given marginal survival functions. Basically, however, we restrict ourselves to model positive stochastic dependences only with the general assumption that the underlying two marginal random variables are centered on the set of nonnegative real values. With only these assumptions we obtain nice general characterization of bivariate probability distributions that may play similar role as the copula methodology. Examples of reliability and biomedical applications are given.
基金The work is supported by the National Natural Science Foundation of China(Nos.61702220,61702223,61871140,61572153,61572492,U1636215)the National Key Research and Development Plan(Grant Nos.2018YEB1004003,2018YFB0803504).
文摘Maliciously manufactured user profiles are often generated in batch for shilling attacks.These profiles may bring in a lot of quality problems but not worthy to be repaired.Since repairing data always be expensive,we need to scrutinize the data and pick out the data that really deserves to be repaired.In this paper,we focus on how to distinguish the unintentional data quality problems from the batch generated fake users for shilling attacks.A two-steps framework named DPIF is proposed for the distinguishment.Based on the framework,the metrics of homology and suspicious degree are proposed.The homology can be used to represent both the similarities of text and the data quality problems contained by different profiles.The suspicious degree can be used to identify potential attacks.The experiments on real-life data verified that the proposed framework and the corresponding metrics are effective.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.60972164,60904101,and 61273029)the Key Project of Chinese Ministry of Education(Grant No.212033)+3 种基金the Key Technologies R & D Program of Liaoning Province (Grant No.2011224006)the Program for Liaoning Innovative Research Team in University(Grant No.LT2011019)the Program for Liaoning Excellent Talents in University(Grant No.LJQ2011137)the Science and Technology Program of Shenyang (Grant No.F11-264-1-70)
文摘This paper is concerned with the problem of stability analysis of nonlinear Roesser-type two-dimensional （2D） systems. Firstly, the fuzzy modeling method for the usual one-dimensional （1D） systems is extended to the 2D ease so that the underlying nonlinear 2D system can be represented by the 2D Takagi Sugeno （TS） fuzzy model, which is convenient for implementing the stability analysis. Secondly, a new kind of fuzzy Lyapunov function, which is a homogeneous polynomially parameter dependent on fuzzy membership functions, is developed to conceive less conser- vative stability conditions for the TS Roesser-type 2D system. In the process of stability analysis, the obtained stability conditions approach exactness in the sense of convergence by applying some novel relaxed techniques. Moreover, the obtained result is formulated in the form of linear matrix inequalities, which can be easily solved via standard numerical software. Finally, a numerical example is also given to demonstrate the effectiveness of the proposed approach.
文摘Today, the quantity of data continues to increase, furthermore, the data are heterogeneous, from multiple sources (structured, semi-structured and unstructured) and with different levels of quality. Therefore, it is very likely to manipulate data without knowledge about their structures and their semantics. In fact, the meta-data may be insufficient or totally absent. Data Anomalies may be due to the poverty of their semantic descriptions, or even the absence of their description. In this paper, we propose an approach to better understand the semantics and the structure of the data. Our approach helps to correct automatically the intra-column anomalies and the inter-col- umns ones. We aim to improve the quality of data by processing the null values and the semantic dependencies between columns.
文摘Cyanocobalamin （CNCbl） is a paradigm system for the study of excited electronic states and biological cofactors including the B12 vitamers, The photophysics of CNCbl has been thoroughly investigated using both ultrafast spectroscopy and time dependent density functional theory （TD-DFT）. Here we review the spectroscopic and theoretical investigations of CNCbl with emphasis on the nature of S1, the lowest excited electronic state, and extend the spectroscopic measurements to include the ultraviolet region of the spectrum. Ultrafast transient absorption measurements in the visible αβ band region and in the mid- infrared led to assignment of the S1 state to a ligand-to-metal charge transfer （LMCT） with lengthened axial bonds and a ~3 kcal/mol harrier for internal conversion to the ground state. The present measurements encompassing the y band region of the spectrum provide further support for the assignment of the S1 state. The experiments are in good agreement with the results of TD-DFT calculations which confirm the expected lengthening of the axial bonds in S1 and account for the observed barrier for internal conversion back to the ground state,
文摘The relocity and sirain-rate .field which are different from Avilzur's have beenestablished in Caitesian coordinates. Using the integral as a function of the upper limitand integration depending on a parameler, an analylical upper-bound solution todrawing stress through idling rolls has been obtained in this paper.
文摘It is shown theoretically that the viscoelasticity of polymer melts is determined by three combining factorst they are the primary molecular weight and its distribution, the number of entanglement sites on polymer chain and the sequence distribution of constituent chains in entanglement spacings. A unified quantity for the three combing factors is the average constrained dimensional number of constituent chains in the long entanglement spacings (v). A new relation of v to the primary molecular weight and the number of testing polymers were derived from the multiple entanglement and reptation model, and a new method for determining v was proposed. The dependences of linear viscoelastic functions on the primary molecular weight and its distribution were derived by the statistical method. When Mn=6Me to 18 Me, the values of (v) can range from 3.33 to 3.70. Their values are in a good agreement with the experiment data, and it can slightjy vary with the different species of polymers and the different ranges of molecular weight of polymers
